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PUBCHEM-ZINC06536359

 MMsINC code: MMs03787245
Type: Ionized
Formula: C24H32N6O+2
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\CCC[NH3+])/N)-c1ccc(cc1)/C(=N\CCC[N
H3+])/N
InChI:   InChI=1/C24H30N6O/c25-13-1-15-29-23(27)19-7-3-17(4-8-19)21-11-12-22(31-21)18-5-9-20(10-6-18)24(28)30-16-2-14-26/h3-12H,1-2,13-16,25-26H2,(H2,27,29)(H2,28,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -6.20515  SlogP: 1.2882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149525  Sterimol/B1: 3.07381  Sterimol/B2: 3.68249  Sterimol/B3: 4.08045
  Sterimol/B4: 5.75215  Sterimol/L: 28.1387 
 
 Surface and Volume Properties
  Accessible surface: 824.044  Positive charged surface: 629.279  Negative charged surface: 194.765  Volume: 433.875
  Hydrophobic surface: 539.822  Hydrophilic surface: 284.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03787244
PUBCHEM-ZINC06536359